(3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile

C27H49NO3Si — CID 46702055

IUPAC(3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile
SMILESC=CC[C@@]1(C)O[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C[C@@H]1O[C@@H](C=C)CC#N
InChIInChI=1S/C27H49NO3Si/c1-11-16-27(10)26(30-24(12-2)15-17-28)19-23(9)25(31-27)14-13-18-29-32(20(3)4,21(5)6)22(7)8/h11-12,20-26H,1-2,13-16,18-19H2,3-10H3/t23-,24-,25-,26-,27+/m0/s1
InChIKeyATBVNXWRANLSIQ-JSLVBRCRSA-N
MW463.78 g/mol
LogP7.57
Rot. Bonds14

About (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile

(3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile (PubChem CID 46702055) has the molecular formula C27H49NO3Si and a molecular weight of 463.78 g/mol. Its IUPAC name is (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile.

Molecular Properties

Compound Name(3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile
PubChem CID46702055
Molecular FormulaC27H49NO3Si
Molecular Weight463.78 g/mol
Exact Mass463.35
IUPAC Name(3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile
SMILESC=CC[C@@]1(C)O[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C[C@@H]1O[C@@H](C=C)CC#N
InChIInChI=1S/C27H49NO3Si/c1-11-16-27(10)26(30-24(12-2)15-17-28)19-23(9)25(31-27)14-13-18-29-32(20(3)4,21(5)6)22(7)8/h11-12,20-26H,1-2,13-16,18-19H2,3-10H3/t23-,24-,25-,26-,27+/m0/s1
InChIKeyATBVNXWRANLSIQ-JSLVBRCRSA-N
XLogP7.57
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.78
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile with MolForge

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Related Compounds

2-[(2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyloxan-2-yl]acetonitrile
CID 56593731
2-[6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetonitrile
CID 173783988
2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetonitrile
CID 173962082
2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11772082
2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile
CID 46702056

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile?
The IUPAC name of (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile (CID 46702055) is (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile.
What is the SMILES notation for (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile?
The canonical SMILES for (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile is C=CC[C@@]1(C)O[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C[C@@H]1O[C@@H](C=C)CC#N.
What is the InChIKey of (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile?
The InChIKey is ATBVNXWRANLSIQ-JSLVBRCRSA-N. The full InChI is InChI=1S/C27H49NO3Si/c1-11-16-27(10)26(30-24(12-2)15-17-28)19-23(9)25(31-27)14-13-18-29-32(20(3)4,21(5)6)22(7)8/h11-12,20-26H,1-2,13-16,18-19H2,3-10H3/t23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile?
(3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile has a molecular weight of 463.78 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile is sourced from PubChem (CID 46702055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).